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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

CID/daug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.7895519     -130.1567550     0.3672032     0.0000000 130.1567550
cm-1   3726.0     3231.6     494.4      
eV -3531.753 0.462 -3531.291 -3541.745 0.401 -3541.345 9.992 0.061 10.053 0.000 3541.745
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).